(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide

C9H14N2O2 — CID 55252563

IUPAC(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
SMILESN[C@@H](CC1=CCCC=C1)C(=O)NO
InChIInChI=1S/C9H14N2O2/c10-8(9(12)11-13)6-7-4-2-1-3-5-7/h2,4-5,8,13H,1,3,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyZPEWQXOGIVVFTJ-QMMMGPOBSA-N
MW182.22 g/mol
LogP0.49
Rot. Bonds3

About (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide

(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide (PubChem CID 55252563) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
PubChem CID55252563
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
SMILESN[C@@H](CC1=CCCC=C1)C(=O)NO
InChIInChI=1S/C9H14N2O2/c10-8(9(12)11-13)6-7-4-2-1-3-5-7/h2,4-5,8,13H,1,3,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyZPEWQXOGIVVFTJ-QMMMGPOBSA-N
XLogP0.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
CID 143394199
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one
CID 144778052
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
CID 126571640
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
cyclohexa-1,5-dien-1-ylmethanesulfinamide
CID 153339211
3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide
CID 143411638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide (CID 55252563) is (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide is N[C@@H](CC1=CCCC=C1)C(=O)NO.
What is the InChIKey of (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide?
The InChIKey is ZPEWQXOGIVVFTJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-8(9(12)11-13)6-7-4-2-1-3-5-7/h2,4-5,8,13H,1,3,6,10H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide?
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide has a molecular weight of 182.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide is sourced from PubChem (CID 55252563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).